N,N-diethyl-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 648204
• 分子式: C18H19N3O3
• 平均质量: 325.36176
• 单一同位素质量: 325.14264148
• SMILES: c1(noc(c1)COc1cc2c(nccc2)cc1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1noc(c1)COc1ccc2c(c1)cccn2)CC
• InChI: InChI=1S/C18H19N3O3/c1-3-21(4-2)18(22)17-11-15(24-20-17)12-23-14-7-8-16-13(10-14)6-5-9-19-16/h5-11H,3-4,12H2,1-2H3
• InChIKey: LSDNNJOOCGNTEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N,N-diethyl-5-[(quinolin-6-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N,N-diethyl-5-[(quinolin-6-yloxy)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3273296
• LogD (pH = 7.4): 2.379003
• Log P: 2.3797076
• 摩尔折射率: 90.3716 cm^3
• 极化性: 35.23611 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.4
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6